GENERAL INFO

Title: 000109330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -778.297690167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2437 1.5746 2.8999 3.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1408 -117.3719 -119.2831 0.6666 2.4547 -0.1192

JOB |

Energies

Energy Value Units
SCF Done: -778.297710306 Eh
Zero-point correction 0.448211 Eh
Thermal correction to Energy 0.472512 Eh
Thermal correction to Enthalpy 0.473456 Eh
Thermal correction to Gibbs Free Energy 0.390692 Eh
Sum of electronic and zero-point Energies -777.849500 Eh
Sum of electronic and thermal Energies -777.825199 Eh
Sum of electronic and thermal Enthalpies -777.824255 Eh
Sum of electronic and thermal Free Energies -777.907019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1735 1.5210 -2.9333 3.3088

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2048 -117.3552 -119.4061 -0.8138 2.5350 0.0516

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